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First-Principles Interatomic Potentials for Transition Metals and Their Surfaces

Published online by Cambridge University Press:  16 February 2011

John A. Moriarty and
Robert B. Phillips
John A. Moriarty
Affiliation:
Lawrence Livermore National Laboratory, University of California, Livermore, CA 94550
Robert B. Phillips
Affiliation:
Sandia National Laboratories, Livermore, CA 94550
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Abstract

For bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy unctional takes the form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo, and to the investigation of surface relaxation and reconstruction in Mo are discussed.

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References

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